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IV.D.7. (XVIII.A.2.)

Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at QCISD/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.233 4.805
Be2 Beryllium diatomic rBeBe 2.460 4.861 2.401
Mg2 Magnesium diatomic rMgMg 3.891 5.840 1.949
H2SO4 Sulfuric acid rOH 0.970 2.812 1.842
C12H8 biphenylene rCC 1.370 2.891 1.521
C12H8 biphenylene rCC 1.372 2.447 1.075
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
Be2 Beryllium diatomic rBeBe 2.460 2.052 -0.408
K2 Potassium dimer rKK 3.905 4.192 0.287
CaH Calcium monohydride rHCa 2.003 2.174 0.172
Na2 Sodium diatomic rNaNa 3.079 3.242 0.164
NaK Sodium Potassium rNaK 3.589 3.708 0.119
C12H8 biphenylene rCC 1.524 1.424 -0.100
CO Carbon monoxide rCO 1.128 1.211 0.083
C12H8 biphenylene rCC 1.432 1.512 0.080
BN boron nitride rBN 1.325 1.251 -0.074
B2 Boron diatomic rBB 1.590 1.525 -0.065
BeCl2 Beryllium chloride rBeCl 1.750 1.812 0.062
GaCl3 Gallium trichloride rClGa 2.180 2.120 -0.060
HClO4 perchloric acid rOCl 1.404 1.461 0.057
SCl sulfur monochloride rSCl 1.975 2.031 0.056
Cl2 Chlorine diatomic rClCl 1.988 2.041 0.053
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.083 0.053
23 molecules.